ammonium 3-carboxy-2-methylprop-2-enoate

• ChemBase ID: 111645
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: [NH4+].C/C(=C\C(=O)O)/C(=O)[O-]
• Canonical SMILES: OC(=O)/C=C(/C(=O)[O-])\C.[NH4+]
• InChI: InChI=1S/C5H6O4.H3N/c1-3(5(8)9)2-4(6)7;/h2H,1H3,(H,6,7)(H,8,9);1H3
• InChIKey: PIKSTMFWBDHAHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 3-carboxy-2-methylprop-2-enoate
• IUPAC Traditional name: ammonium 3-carboxy-2-methylprop-2-enoate
• Synonyms: mono-AMMONIUM CITRACONATE

Database IDs

• PubChem SID: 162106581
• PubChem CID: 25021248

CALCULATED PROPERTIES

• Acid pKa: 3.7223003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3959503
• LogD (pH = 7.4): -5.7258286
• Log P: 0.35463616
• Molar Refractivity: 39.8012 cm^3
• Polarizability: 10.796938 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220188

MP Biomedicals Rare Chemical collection